2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide

C26H26BrNO2S — CID 99951813

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C26H26BrNO2S/c1-26(2,3)21-11-9-19(10-12-21)25(30)20-5-4-6-23(15-20)28-24(29)17-31-16-18-7-13-22(27)14-8-18/h4-15H,16-17H2,1-3H3,(H,28,29)
InChIKeyYGGTZFWTMXZOOQ-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.85
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide (PubChem CID 99951813) has the molecular formula C26H26BrNO2S and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
PubChem CID99951813
Molecular FormulaC26H26BrNO2S
Molecular Weight496.47 g/mol
Exact Mass495.09
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C26H26BrNO2S/c1-26(2,3)21-11-9-19(10-12-21)25(30)20-5-4-6-23(15-20)28-24(29)17-31-16-18-7-13-22(27)14-8-18/h4-15H,16-17H2,1-3H3,(H,28,29)
InChIKeyYGGTZFWTMXZOOQ-UHFFFAOYSA-N
XLogP6.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
CID 46778480
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide
CID 52736733
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914
2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47003826
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 112781729
2-[(3-bromophenyl)methylsulfanyl]-N-(3-fluorophenyl)acetamide
CID 30471958
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486
N-(3-acetylphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 2711464
N-[3-(4-tert-butylbenzoyl)phenyl]pyridine-3-carboxamide
CID 100629013

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide (CID 99951813) is 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
The InChIKey is YGGTZFWTMXZOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2S/c1-26(2,3)21-11-9-19(10-12-21)25(30)20-5-4-6-23(15-20)28-24(29)17-31-16-18-7-13-22(27)14-8-18/h4-15H,16-17H2,1-3H3,(H,28,29).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide has a molecular weight of 496.47 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide is sourced from PubChem (CID 99951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).